4-[4-(carboxymethyl)-2-nitrophenyl]sulfanylbenzoic acid

C15H11NO6S — CID 91878660

IUPAC4-[4-(carboxymethyl)-2-nitrophenyl]sulfanylbenzoic acid
SMILESO=C(O)Cc1ccc(Sc2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11NO6S/c17-14(18)8-9-1-6-13(12(7-9)16(21)22)23-11-4-2-10(3-5-11)15(19)20/h1-7H,8H2,(H,17,18)(H,19,20)
InChIKeyOCZHANRJCARXEM-UHFFFAOYSA-N
MW333.32 g/mol
LogP3.07
Rot. Bonds6

About 4-[4-(carboxymethyl)-2-nitrophenyl]sulfanylbenzoic acid

4-[4-(carboxymethyl)-2-nitrophenyl]sulfanylbenzoic acid (PubChem CID 91878660) has the molecular formula C15H11NO6S and a molecular weight of 333.32 g/mol. Its IUPAC name is 4-[4-(carboxymethyl)-2-nitrophenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[4-(carboxymethyl)-2-nitrophenyl]sulfanylbenzoic acid
PubChem CID91878660
Molecular FormulaC15H11NO6S
Molecular Weight333.32 g/mol
Exact Mass333.03
IUPAC Name4-[4-(carboxymethyl)-2-nitrophenyl]sulfanylbenzoic acid
SMILESO=C(O)Cc1ccc(Sc2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11NO6S/c17-14(18)8-9-1-6-13(12(7-9)16(21)22)23-11-4-2-10(3-5-11)15(19)20/h1-7H,8H2,(H,17,18)(H,19,20)
InChIKeyOCZHANRJCARXEM-UHFFFAOYSA-N
XLogP3.07
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-hydroxy-2-nitrophenyl)sulfanylphenyl]acetic acid
CID 91879777
4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid
CID 91878665
4-[4-(carboxymethyl)-2-ethylphenyl]sulfanylbenzoic acid
CID 91878674
4-[4-(carboxymethyl)-2-methoxyphenyl]sulfanylbenzoic acid
CID 91878667
2-[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]acetic acid
CID 91879174
4-(4-ethyl-3-nitrophenyl)sulfanylbenzoic acid
CID 91878833
4-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylbenzoic acid
CID 66110455
2-[4-(2-iodo-4-nitrophenyl)sulfanylphenyl]acetic acid
CID 66092847
2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid
CID 91876949
2-[3-nitro-4-(trifluoromethyl)phenyl]acetic acid
CID 70701202
4-[4-(2-aminoethyl)-2-nitrophenyl]sulfanylaniline
CID 170868573
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354

Frequently Asked Questions

What is the IUPAC name of 4-[4-(carboxymethyl)-2-nitrophenyl]sulfanylbenzoic acid?
The IUPAC name of 4-[4-(carboxymethyl)-2-nitrophenyl]sulfanylbenzoic acid (CID 91878660) is 4-[4-(carboxymethyl)-2-nitrophenyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[4-(carboxymethyl)-2-nitrophenyl]sulfanylbenzoic acid?
The canonical SMILES for 4-[4-(carboxymethyl)-2-nitrophenyl]sulfanylbenzoic acid is O=C(O)Cc1ccc(Sc2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(carboxymethyl)-2-nitrophenyl]sulfanylbenzoic acid?
The InChIKey is OCZHANRJCARXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO6S/c17-14(18)8-9-1-6-13(12(7-9)16(21)22)23-11-4-2-10(3-5-11)15(19)20/h1-7H,8H2,(H,17,18)(H,19,20).
What are the key properties of 4-[4-(carboxymethyl)-2-nitrophenyl]sulfanylbenzoic acid?
4-[4-(carboxymethyl)-2-nitrophenyl]sulfanylbenzoic acid has a molecular weight of 333.32 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(carboxymethyl)-2-nitrophenyl]sulfanylbenzoic acid is sourced from PubChem (CID 91878660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).