2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid

C15H11ClO4S — CID 91876940

IUPAC2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid
SMILESO=C(O)Cc1ccc(Sc2ccc(Cl)cc2C(=O)O)cc1
InChIInChI=1S/C15H11ClO4S/c16-10-3-6-13(12(8-10)15(19)20)21-11-4-1-9(2-5-11)7-14(17)18/h1-6,8H,7H2,(H,17,18)(H,19,20)
InChIKeyDNMPMWXHAYTKGQ-UHFFFAOYSA-N
MW322.77 g/mol
LogP3.82
Rot. Bonds5

About 2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid

2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid (PubChem CID 91876940) has the molecular formula C15H11ClO4S and a molecular weight of 322.77 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid
PubChem CID91876940
Molecular FormulaC15H11ClO4S
Molecular Weight322.77 g/mol
Exact Mass322.01
IUPAC Name2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid
SMILESO=C(O)Cc1ccc(Sc2ccc(Cl)cc2C(=O)O)cc1
InChIInChI=1S/C15H11ClO4S/c16-10-3-6-13(12(8-10)15(19)20)21-11-4-1-9(2-5-11)7-14(17)18/h1-6,8H,7H2,(H,17,18)(H,19,20)
InChIKeyDNMPMWXHAYTKGQ-UHFFFAOYSA-N
XLogP3.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]acetic acid
CID 12957639
2-[4-(4-chlorophenyl)sulfanyl-3-methylphenyl]acetic acid
CID 91876934
4-[4-(carboxymethyl)phenyl]sulfanyl-2-chlorobenzoic acid
CID 91878693
5-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid
CID 91878004
4-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid
CID 91878695
4-[4-(carboxymethyl)-2-ethylphenyl]sulfanylbenzoic acid
CID 91878674
2-[4-(4-bromo-3-chlorophenyl)sulfanylphenyl]acetic acid
CID 91877480
2-(2-aminophenyl)sulfanyl-5-chlorobenzoic acid
CID 1201728
2-[4-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]acetic acid
CID 20989536
2-(4-chlorosulfanylphenyl)acetic acid
CID 146211167
2-[4-(2-ethyl-4-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91878983
4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 91878701

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid?
The IUPAC name of 2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid (CID 91876940) is 2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid?
The canonical SMILES for 2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid is O=C(O)Cc1ccc(Sc2ccc(Cl)cc2C(=O)O)cc1.
What is the InChIKey of 2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid?
The InChIKey is DNMPMWXHAYTKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO4S/c16-10-3-6-13(12(8-10)15(19)20)21-11-4-1-9(2-5-11)7-14(17)18/h1-6,8H,7H2,(H,17,18)(H,19,20).
What are the key properties of 2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid?
2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid has a molecular weight of 322.77 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid is sourced from PubChem (CID 91876940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).