2-(4-carboxyphenyl)benzenesulfinate;2-methylpropan-2-amine

C17H20NO4S- — CID 160558326

IUPAC2-(4-carboxyphenyl)benzenesulfinate;2-methylpropan-2-amine
SMILESCC(C)(C)N.O=C(O)c1ccc(-c2ccccc2S(=O)[O-])cc1
InChIInChI=1S/C13H10O4S.C4H11N/c14-13(15)10-7-5-9(6-8-10)11-3-1-2-4-12(11)18(16)17;1-4(2,3)5/h1-8H,(H,14,15)(H,16,17);5H2,1-3H3/p-1
InChIKeyKMXVXWQZXMANGV-UHFFFAOYSA-M
MW334.42 g/mol
LogP3.03
Rot. Bonds3

About 2-(4-carboxyphenyl)benzenesulfinate;2-methylpropan-2-amine

2-(4-carboxyphenyl)benzenesulfinate;2-methylpropan-2-amine (PubChem CID 160558326) has the molecular formula C17H20NO4S- and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(4-carboxyphenyl)benzenesulfinate;2-methylpropan-2-amine.

Molecular Properties

Compound Name2-(4-carboxyphenyl)benzenesulfinate;2-methylpropan-2-amine
PubChem CID160558326
Molecular FormulaC17H20NO4S-
Molecular Weight334.42 g/mol
Exact Mass334.11
IUPAC Name2-(4-carboxyphenyl)benzenesulfinate;2-methylpropan-2-amine
SMILESCC(C)(C)N.O=C(O)c1ccc(-c2ccccc2S(=O)[O-])cc1
InChIInChI=1S/C13H10O4S.C4H11N/c14-13(15)10-7-5-9(6-8-10)11-3-1-2-4-12(11)18(16)17;1-4(2,3)5/h1-8H,(H,14,15)(H,16,17);5H2,1-3H3/p-1
InChIKeyKMXVXWQZXMANGV-UHFFFAOYSA-M
XLogP3.03
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxyphenyl)benzenesulfinate;2-methylpropan-2-amine?
The IUPAC name of 2-(4-carboxyphenyl)benzenesulfinate;2-methylpropan-2-amine (CID 160558326) is 2-(4-carboxyphenyl)benzenesulfinate;2-methylpropan-2-amine.
What is the SMILES notation for 2-(4-carboxyphenyl)benzenesulfinate;2-methylpropan-2-amine?
The canonical SMILES for 2-(4-carboxyphenyl)benzenesulfinate;2-methylpropan-2-amine is CC(C)(C)N.O=C(O)c1ccc(-c2ccccc2S(=O)[O-])cc1.
What is the InChIKey of 2-(4-carboxyphenyl)benzenesulfinate;2-methylpropan-2-amine?
The InChIKey is KMXVXWQZXMANGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10O4S.C4H11N/c14-13(15)10-7-5-9(6-8-10)11-3-1-2-4-12(11)18(16)17;1-4(2,3)5/h1-8H,(H,14,15)(H,16,17);5H2,1-3H3/p-1.
What are the key properties of 2-(4-carboxyphenyl)benzenesulfinate;2-methylpropan-2-amine?
2-(4-carboxyphenyl)benzenesulfinate;2-methylpropan-2-amine has a molecular weight of 334.42 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxyphenyl)benzenesulfinate;2-methylpropan-2-amine is sourced from PubChem (CID 160558326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).