2-chloro-4-(2-hydroxy-2-methylpropyl)sulfanylbenzoic acid

C11H13ClO3S — CID 66877875

IUPAC2-chloro-4-(2-hydroxy-2-methylpropyl)sulfanylbenzoic acid
SMILESCC(C)(O)CSc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C11H13ClO3S/c1-11(2,15)6-16-7-3-4-8(10(13)14)9(12)5-7/h3-5,15H,6H2,1-2H3,(H,13,14)
InChIKeyUJSBTPPSNJJYCS-UHFFFAOYSA-N
MW260.74 g/mol
LogP2.90
Rot. Bonds4

About 2-chloro-4-(2-hydroxy-2-methylpropyl)sulfanylbenzoic acid

2-chloro-4-(2-hydroxy-2-methylpropyl)sulfanylbenzoic acid (PubChem CID 66877875) has the molecular formula C11H13ClO3S and a molecular weight of 260.74 g/mol. Its IUPAC name is 2-chloro-4-(2-hydroxy-2-methylpropyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-(2-hydroxy-2-methylpropyl)sulfanylbenzoic acid
PubChem CID66877875
Molecular FormulaC11H13ClO3S
Molecular Weight260.74 g/mol
Exact Mass260.03
IUPAC Name2-chloro-4-(2-hydroxy-2-methylpropyl)sulfanylbenzoic acid
SMILESCC(C)(O)CSc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C11H13ClO3S/c1-11(2,15)6-16-7-3-4-8(10(13)14)9(12)5-7/h3-5,15H,6H2,1-2H3,(H,13,14)
InChIKeyUJSBTPPSNJJYCS-UHFFFAOYSA-N
XLogP2.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butylsulfanyl-2-chlorobenzoic acid
CID 62944763
2-chloro-4-(2-methylpropylsulfanyl)benzoic acid
CID 62944925
2-chloro-4-hydroxysulfanylbenzoic acid
CID 145483656
3-(3,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 20988590
2-chloro-4-(4-hydroxyphenyl)sulfanylbenzoic acid
CID 91879664
4-[4-(carboxymethyl)phenyl]sulfanyl-2-chlorobenzoic acid
CID 91878693
2-chloro-4-[1-(2-hydroxyphenyl)ethylsulfanyl]benzoic acid
CID 67457593
2-bromo-5-(2-carboxy-2-methylpropyl)sulfanylbenzoic acid
CID 113371518
4-tert-butylsulfanylphthalic acid
CID 59058010
5-(2-ethyl-2-hydroxybutyl)sulfanyl-2-fluorobenzoic acid
CID 114491477
2-chloro-4-(2-methylfuran-3-yl)sulfanylbenzoic acid
CID 107782660
2-bromo-5-(2-ethyl-2-hydroxybutyl)sulfanylbenzoic acid
CID 114491473

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-hydroxy-2-methylpropyl)sulfanylbenzoic acid?
The IUPAC name of 2-chloro-4-(2-hydroxy-2-methylpropyl)sulfanylbenzoic acid (CID 66877875) is 2-chloro-4-(2-hydroxy-2-methylpropyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-chloro-4-(2-hydroxy-2-methylpropyl)sulfanylbenzoic acid?
The canonical SMILES for 2-chloro-4-(2-hydroxy-2-methylpropyl)sulfanylbenzoic acid is CC(C)(O)CSc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2-hydroxy-2-methylpropyl)sulfanylbenzoic acid?
The InChIKey is UJSBTPPSNJJYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3S/c1-11(2,15)6-16-7-3-4-8(10(13)14)9(12)5-7/h3-5,15H,6H2,1-2H3,(H,13,14).
What are the key properties of 2-chloro-4-(2-hydroxy-2-methylpropyl)sulfanylbenzoic acid?
2-chloro-4-(2-hydroxy-2-methylpropyl)sulfanylbenzoic acid has a molecular weight of 260.74 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-hydroxy-2-methylpropyl)sulfanylbenzoic acid is sourced from PubChem (CID 66877875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).