4-[[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]carbamoyl]-3-sulfobenzoic acid

C22H18ClNO8S3 — CID 88849962

IUPAC4-[[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]carbamoyl]-3-sulfobenzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccccc2SCCS(=O)(=O)c2ccc(Cl)cc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C22H18ClNO8S3/c23-15-6-8-16(9-7-15)34(28,29)12-11-33-19-4-2-1-3-18(19)24-21(25)17-10-5-14(22(26)27)13-20(17)35(30,31)32/h1-10,13H,11-12H2,(H,24,25)(H,26,27)(H,30,31,32)
InChIKeyNOTAPWAFLLIXHY-UHFFFAOYSA-N
MW556.04 g/mol
LogP4.10
Rot. Bonds9

About 4-[[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]carbamoyl]-3-sulfobenzoic acid

4-[[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]carbamoyl]-3-sulfobenzoic acid (PubChem CID 88849962) has the molecular formula C22H18ClNO8S3 and a molecular weight of 556.04 g/mol. Its IUPAC name is 4-[[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]carbamoyl]-3-sulfobenzoic acid.

Molecular Properties

Compound Name4-[[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]carbamoyl]-3-sulfobenzoic acid
PubChem CID88849962
Molecular FormulaC22H18ClNO8S3
Molecular Weight556.04 g/mol
Exact Mass554.99
IUPAC Name4-[[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]carbamoyl]-3-sulfobenzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccccc2SCCS(=O)(=O)c2ccc(Cl)cc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C22H18ClNO8S3/c23-15-6-8-16(9-7-15)34(28,29)12-11-33-19-4-2-1-3-18(19)24-21(25)17-10-5-14(22(26)27)13-20(17)35(30,31)32/h1-10,13H,11-12H2,(H,24,25)(H,26,27)(H,30,31,32)
InChIKeyNOTAPWAFLLIXHY-UHFFFAOYSA-N
XLogP4.10
TPSA154.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.04
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]carbamoyl]-3-sulfobenzoic acid?
The IUPAC name of 4-[[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]carbamoyl]-3-sulfobenzoic acid (CID 88849962) is 4-[[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]carbamoyl]-3-sulfobenzoic acid.
What is the SMILES notation for 4-[[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]carbamoyl]-3-sulfobenzoic acid?
The canonical SMILES for 4-[[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]carbamoyl]-3-sulfobenzoic acid is O=C(O)c1ccc(C(=O)Nc2ccccc2SCCS(=O)(=O)c2ccc(Cl)cc2)c(S(=O)(=O)O)c1.
What is the InChIKey of 4-[[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]carbamoyl]-3-sulfobenzoic acid?
The InChIKey is NOTAPWAFLLIXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO8S3/c23-15-6-8-16(9-7-15)34(28,29)12-11-33-19-4-2-1-3-18(19)24-21(25)17-10-5-14(22(26)27)13-20(17)35(30,31)32/h1-10,13H,11-12H2,(H,24,25)(H,26,27)(H,30,31,32).
What are the key properties of 4-[[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]carbamoyl]-3-sulfobenzoic acid?
4-[[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]carbamoyl]-3-sulfobenzoic acid has a molecular weight of 556.04 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]carbamoyl]-3-sulfobenzoic acid is sourced from PubChem (CID 88849962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).