4-(Methylsulfonamido)benzoic acid

HCID 250653CAS 7151-76-0

기본 정보

표준 SMILES: CS(=O)(=O)Nc1ccc(C(=O)O)cc1
InChIKey: SROHFTOYGFCJAF-UHFFFAOYSA-N
분자식: C8H9NO4S
평균 분자량: 215.23 g/mol
단동위원소 질량: 215.02522877

이름 및 식별자

우선 이름: 4-(Methylsulfonamido)benzoic acid
IUPAC: 4-(methanesulfonamido)benzoic acid
영어명: 4-(Methanesulfonylamino)benzoic acid
분자식: C8H9NO4S
분자량: 215.23

이름 및 동의어

4-(Methylsulfonamido)benzoic acid7151-76-04-[(methylsulfonyl)amino]benzoic acid4-methanesulfonamidobenzoic acid4-[(Methylsulphonyl)amino]benzoic acidUHN43WS7FFNSC-703134-((Methylsulfonyl)amino)benzoic acidDTXSID302906744-((Methylsulphonyl)amino)benzoic acidRefChem:516378DTXCID50241820

이름 더 보기

4MBRARECHEM AL BO 08014-(Methylsulfonamido)benzoicAcip-(Methylsulfonamido)benzoic acidP-(METHANESULFONAMIDO)BENZOIC ACIDp-(Methanesulfonamide)benzoic AcidBenzoic acid, 4-methylsulfonylamino-4-(Methanesulfonylamino)benzoic acid, min. 95 %

630-159-7828-417-04-(methanesulfonamido)benzoic acid4-(METHANESULFONYLAMINO)BENZOIC ACIDMFCD00025052Benzoic acid, 4-[(methylsulfonyl)amino]-4-Methanesulfonylamino-benzoic acidCHEMBL339996

데이터베이스 식별자

CAS: 7151-76-0
PubChem CID: 250653
DTXSID: DTXSID30290674
ChEMBL: CHEMBL339996
UNII: UHN43WS7FF
EC Number: 630-159-7、828-417-0
Nikkaji: J1.711.926E

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 91.9 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 298

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

물리화학적 성질

녹는점: 119 · 119-121 °C
끓는 점: 408.8 · 408.8±47.0 °C(Predicted)
밀도: 1.51 · 1.510±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 4.17 · 4.17±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 6건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]