2-[(4-bromophenyl)sulfanylmethyl]-6-nitrobenzoic acid

C14H10BrNO4S — CID 104825201

IUPAC2-[(4-bromophenyl)sulfanylmethyl]-6-nitrobenzoic acid
SMILESO=C(O)c1c(CSc2ccc(Br)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H10BrNO4S/c15-10-4-6-11(7-5-10)21-8-9-2-1-3-12(16(19)20)13(9)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyKEBGSEJTLBXZCC-UHFFFAOYSA-N
MW368.21 g/mol
LogP4.35
Rot. Bonds5

About 2-[(4-bromophenyl)sulfanylmethyl]-6-nitrobenzoic acid

2-[(4-bromophenyl)sulfanylmethyl]-6-nitrobenzoic acid (PubChem CID 104825201) has the molecular formula C14H10BrNO4S and a molecular weight of 368.21 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfanylmethyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfanylmethyl]-6-nitrobenzoic acid
PubChem CID104825201
Molecular FormulaC14H10BrNO4S
Molecular Weight368.21 g/mol
Exact Mass366.95
IUPAC Name2-[(4-bromophenyl)sulfanylmethyl]-6-nitrobenzoic acid
SMILESO=C(O)c1c(CSc2ccc(Br)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H10BrNO4S/c15-10-4-6-11(7-5-10)21-8-9-2-1-3-12(16(19)20)13(9)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyKEBGSEJTLBXZCC-UHFFFAOYSA-N
XLogP4.35
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylphenyl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825186
2-nitro-6-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 106920733
2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825249
2-(3-aminopropylsulfanylmethyl)-6-nitrobenzoic acid
CID 113457428
3-[(4-bromo-2-nitrophenyl)methylsulfanyl]benzoic acid
CID 114380692
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825217
2-nitro-6-(3-oxobutyl)benzoic acid
CID 174642926
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
2-[[methyl(2-methylsulfanylethyl)amino]methyl]-6-nitrobenzoic acid
CID 113457484
2-[(2-methyloxolan-3-yl)sulfanylmethyl]-6-nitrobenzoic acid
CID 107746095
2-nitro-6-(thiophen-2-ylsulfinylmethyl)benzoic acid
CID 104826018
2-nitro-6-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 104825617

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-6-nitrobenzoic acid (CID 104825201) is 2-[(4-bromophenyl)sulfanylmethyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)sulfanylmethyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(4-bromophenyl)sulfanylmethyl]-6-nitrobenzoic acid is O=C(O)c1c(CSc2ccc(Br)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-bromophenyl)sulfanylmethyl]-6-nitrobenzoic acid?
The InChIKey is KEBGSEJTLBXZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO4S/c15-10-4-6-11(7-5-10)21-8-9-2-1-3-12(16(19)20)13(9)14(17)18/h1-7H,8H2,(H,17,18).
What are the key properties of 2-[(4-bromophenyl)sulfanylmethyl]-6-nitrobenzoic acid?
2-[(4-bromophenyl)sulfanylmethyl]-6-nitrobenzoic acid has a molecular weight of 368.21 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfanylmethyl]-6-nitrobenzoic acid is sourced from PubChem (CID 104825201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).