(3-nitrophenyl)methanesulfonic acid;hydrochloride

C7H8ClNO5S — CID 174623089

IUPAC(3-nitrophenyl)methanesulfonic acid;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(CS(=O)(=O)O)c1
InChIInChI=1S/C7H7NO5S.ClH/c9-8(10)7-3-1-2-6(4-7)5-14(11,12)13;/h1-4H,5H2,(H,11,12,13);1H
InChIKeyXMOXZPQBSGTEMZ-UHFFFAOYSA-N
MW253.66 g/mol
LogP1.40
Rot. Bonds3

About (3-nitrophenyl)methanesulfonic acid;hydrochloride

(3-nitrophenyl)methanesulfonic acid;hydrochloride (PubChem CID 174623089) has the molecular formula C7H8ClNO5S and a molecular weight of 253.66 g/mol. Its IUPAC name is (3-nitrophenyl)methanesulfonic acid;hydrochloride.

Molecular Properties

Compound Name(3-nitrophenyl)methanesulfonic acid;hydrochloride
PubChem CID174623089
Molecular FormulaC7H8ClNO5S
Molecular Weight253.66 g/mol
Exact Mass252.98
IUPAC Name(3-nitrophenyl)methanesulfonic acid;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(CS(=O)(=O)O)c1
InChIInChI=1S/C7H7NO5S.ClH/c9-8(10)7-3-1-2-6(4-7)5-14(11,12)13;/h1-4H,5H2,(H,11,12,13);1H
InChIKeyXMOXZPQBSGTEMZ-UHFFFAOYSA-N
XLogP1.40
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.66
LogP ≤ 51.40
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-nitro-3-(propan-2-ylsulfonylmethyl)benzene
CID 22502078
N,N-dibenzyl-1-(3-nitrophenyl)methanesulfonamide
CID 46763570
2-methyl-3-[(3-nitrophenyl)methylsulfonyl]propanoic acid
CID 64915526
sodium 2-(3-nitrophenyl)acetate
CID 20571503
(3-methyl-5-nitrophenyl)methanesulfonic acid
CID 156806193
4-methylbenzenesulfonic acid;N-methyl-1-(3-nitrophenyl)methanesulfonamide
CID 174190837
CID 157363920
CID 157363920
(4-amino-3-nitrophenyl)methanesulfonic acid
CID 24827729
N-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide
CID 92673912
3-nitrobenzenesulfonic acid
CID 7387
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
1-[(3-chlorophenyl)methyl]-3-nitrobenzene
CID 57038379

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methanesulfonic acid;hydrochloride?
The IUPAC name of (3-nitrophenyl)methanesulfonic acid;hydrochloride (CID 174623089) is (3-nitrophenyl)methanesulfonic acid;hydrochloride.
What is the SMILES notation for (3-nitrophenyl)methanesulfonic acid;hydrochloride?
The canonical SMILES for (3-nitrophenyl)methanesulfonic acid;hydrochloride is Cl.O=[N+]([O-])c1cccc(CS(=O)(=O)O)c1.
What is the InChIKey of (3-nitrophenyl)methanesulfonic acid;hydrochloride?
The InChIKey is XMOXZPQBSGTEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO5S.ClH/c9-8(10)7-3-1-2-6(4-7)5-14(11,12)13;/h1-4H,5H2,(H,11,12,13);1H.
What are the key properties of (3-nitrophenyl)methanesulfonic acid;hydrochloride?
(3-nitrophenyl)methanesulfonic acid;hydrochloride has a molecular weight of 253.66 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methanesulfonic acid;hydrochloride is sourced from PubChem (CID 174623089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).