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

C15H11ClO4S — CID 91878693

IUPAC4-[4-(carboxymethyl)phenyl]sulfanyl-2-chlorobenzoic acid
SMILESO=C(O)Cc1ccc(Sc2ccc(C(=O)O)c(Cl)c2)cc1
InChIInChI=1S/C15H11ClO4S/c16-13-8-11(5-6-12(13)15(19)20)21-10-3-1-9(2-4-10)7-14(17)18/h1-6,8H,7H2,(H,17,18)(H,19,20)
InChIKeyDHOZQWBPQFJYTJ-UHFFFAOYSA-N
MW322.77 g/mol
LogP3.82
Rot. Bonds5

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

4-[4-(carboxymethyl)phenyl]sulfanyl-2-chlorobenzoic acid (PubChem CID 91878693) has the molecular formula C15H11ClO4S and a molecular weight of 322.77 g/mol. Its IUPAC name is 4-[4-(carboxymethyl)phenyl]sulfanyl-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[4-(carboxymethyl)phenyl]sulfanyl-2-chlorobenzoic acid
PubChem CID91878693
Molecular FormulaC15H11ClO4S
Molecular Weight322.77 g/mol
Exact Mass322.01
IUPAC Name4-[4-(carboxymethyl)phenyl]sulfanyl-2-chlorobenzoic acid
SMILESO=C(O)Cc1ccc(Sc2ccc(C(=O)O)c(Cl)c2)cc1
InChIInChI=1S/C15H11ClO4S/c16-13-8-11(5-6-12(13)15(19)20)21-10-3-1-9(2-4-10)7-14(17)18/h1-6,8H,7H2,(H,17,18)(H,19,20)
InChIKeyDHOZQWBPQFJYTJ-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-[4-(4-bromo-3-chlorophenyl)sulfanylphenyl]acetic acid
CID 91877480
4-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid
CID 91878695
2-chloro-4-(4-hydroxyphenyl)sulfanylbenzoic acid
CID 91879664
5-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid
CID 91878004
4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 91878701
2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid
CID 91876940
5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid
CID 91879258
2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid
CID 91876949
2-chloro-4-hydroxysulfanylbenzoic acid
CID 145483656
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301
4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid
CID 19980721
2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879347

Frequently Asked Questions

What is the IUPAC name of 4-[4-(carboxymethyl)phenyl]sulfanyl-2-chlorobenzoic acid?
The IUPAC name of 4-[4-(carboxymethyl)phenyl]sulfanyl-2-chlorobenzoic acid (CID 91878693) is 4-[4-(carboxymethyl)phenyl]sulfanyl-2-chlorobenzoic acid.
What is the SMILES notation for 4-[4-(carboxymethyl)phenyl]sulfanyl-2-chlorobenzoic acid?
The canonical SMILES for 4-[4-(carboxymethyl)phenyl]sulfanyl-2-chlorobenzoic acid is O=C(O)Cc1ccc(Sc2ccc(C(=O)O)c(Cl)c2)cc1.
What is the InChIKey of 4-[4-(carboxymethyl)phenyl]sulfanyl-2-chlorobenzoic acid?
The InChIKey is DHOZQWBPQFJYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO4S/c16-13-8-11(5-6-12(13)15(19)20)21-10-3-1-9(2-4-10)7-14(17)18/h1-6,8H,7H2,(H,17,18)(H,19,20).
What are the key properties of 4-[4-(carboxymethyl)phenyl]sulfanyl-2-chlorobenzoic acid?
4-[4-(carboxymethyl)phenyl]sulfanyl-2-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 4-[4-(carboxymethyl)phenyl]sulfanyl-2-chlorobenzoic acid is sourced from PubChem (CID 91878693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).