(E)-3-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methylprop-2-enoic acid

C17H15NO6S — CID 68679306

IUPAC(E)-3-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccccc2)c1)C(=O)O
InChIInChI=1S/C17H15NO6S/c1-12(17(19)20)9-13-7-8-16(18(21)22)14(10-13)11-25(23,24)15-5-3-2-4-6-15/h2-10H,11H2,1H3,(H,19,20)/b12-9+
InChIKeySPZUWEHINRKNBZ-FMIVXFBMSA-N
MW361.38 g/mol
LogP3.06
Rot. Bonds6

About (E)-3-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methylprop-2-enoic acid

(E)-3-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methylprop-2-enoic acid (PubChem CID 68679306) has the molecular formula C17H15NO6S and a molecular weight of 361.38 g/mol. Its IUPAC name is (E)-3-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methylprop-2-enoic acid
PubChem CID68679306
Molecular FormulaC17H15NO6S
Molecular Weight361.38 g/mol
Exact Mass361.06
IUPAC Name(E)-3-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccccc2)c1)C(=O)O
InChIInChI=1S/C17H15NO6S/c1-12(17(19)20)9-13-7-8-16(18(21)22)14(10-13)11-25(23,24)15-5-3-2-4-6-15/h2-10H,11H2,1H3,(H,19,20)/b12-9+
InChIKeySPZUWEHINRKNBZ-FMIVXFBMSA-N
XLogP3.06
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene
CID 2324900
2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methyl-1,3-dioxolane
CID 1476501
(E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid
CID 67273079
2-methyl-3-(2-nitronaphthalen-1-yl)prop-2-enoic acid
CID 70217012
(E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-2-methylprop-2-enoic acid
CID 90457140
4-[(2-nitrophenyl)methylsulfonyl]aniline
CID 61368787
ethyl 3-[3-[2-(benzenesulfonylmethyl)phenyl]propanoylamino]-4-nitrobenzoate
CID 18315465
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
2-[4-(benzenesulfonylmethyl)-2-chloro-5-nitrophenyl]-1,3-dioxolane
CID 135053246
(E)-3-(2-chloro-6-nitrophenyl)-2-methylprop-2-enoic acid
CID 170873125
2-(benzenesulfonylmethyl)-1-bromo-3-nitrobenzene
CID 13256982
1-(benzenesulfonylmethyl)-2-methylsulfonyl-4-nitrobenzene
CID 13256966

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methylprop-2-enoic acid (CID 68679306) is (E)-3-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methylprop-2-enoic acid is C/C(=C\c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccccc2)c1)C(=O)O.
What is the InChIKey of (E)-3-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methylprop-2-enoic acid?
The InChIKey is SPZUWEHINRKNBZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H15NO6S/c1-12(17(19)20)9-13-7-8-16(18(21)22)14(10-13)11-25(23,24)15-5-3-2-4-6-15/h2-10H,11H2,1H3,(H,19,20)/b12-9+.
What are the key properties of (E)-3-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methylprop-2-enoic acid?
(E)-3-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methylprop-2-enoic acid has a molecular weight of 361.38 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 68679306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).