[4-(2-carboxy-3-cyclopropyl-3-oxopropanoyl)-3-chloroanilino]methanesulfinate

C14H13ClNO6S- — CID 174339079

IUPAC[4-(2-carboxy-3-cyclopropyl-3-oxopropanoyl)-3-chloroanilino]methanesulfinate
SMILESO=C(O)C(C(=O)c1ccc(NCS(=O)[O-])cc1Cl)C(=O)C1CC1
InChIInChI=1S/C14H14ClNO6S/c15-10-5-8(16-6-23(21)22)3-4-9(10)13(18)11(14(19)20)12(17)7-1-2-7/h3-5,7,11,16H,1-2,6H2,(H,19,20)(H,21,22)/p-1
InChIKeySBRSJYUKUSXLQA-UHFFFAOYSA-M
MW358.78 g/mol
LogP1.45
Rot. Bonds8

About [4-(2-carboxy-3-cyclopropyl-3-oxopropanoyl)-3-chloroanilino]methanesulfinate

[4-(2-carboxy-3-cyclopropyl-3-oxopropanoyl)-3-chloroanilino]methanesulfinate (PubChem CID 174339079) has the molecular formula C14H13ClNO6S- and a molecular weight of 358.78 g/mol. Its IUPAC name is [4-(2-carboxy-3-cyclopropyl-3-oxopropanoyl)-3-chloroanilino]methanesulfinate.

Molecular Properties

Compound Name[4-(2-carboxy-3-cyclopropyl-3-oxopropanoyl)-3-chloroanilino]methanesulfinate
PubChem CID174339079
Molecular FormulaC14H13ClNO6S-
Molecular Weight358.78 g/mol
Exact Mass358.02
IUPAC Name[4-(2-carboxy-3-cyclopropyl-3-oxopropanoyl)-3-chloroanilino]methanesulfinate
SMILESO=C(O)C(C(=O)c1ccc(NCS(=O)[O-])cc1Cl)C(=O)C1CC1
InChIInChI=1S/C14H14ClNO6S/c15-10-5-8(16-6-23(21)22)3-4-9(10)13(18)11(14(19)20)12(17)7-1-2-7/h3-5,7,11,16H,1-2,6H2,(H,19,20)(H,21,22)/p-1
InChIKeySBRSJYUKUSXLQA-UHFFFAOYSA-M
XLogP1.45
TPSA123.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[(4-hydroxycyclohexyl)methylamino]benzoic acid
CID 106137645
2-chloro-4-[(4-cyclohexylphenyl)methylamino]benzoic acid
CID 135241315
2-chloro-4-(prop-2-enylamino)benzoic acid
CID 62945583
2-(2-chloro-4-methylsulfinylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile
CID 18978020
2-chloro-4-(dicyclopropylmethylamino)benzoic acid
CID 62945756
2-chloro-4-[(2-methylcyclohexyl)methylamino]benzoic acid
CID 63511718
2-chloro-4-[(3-methylcyclohexyl)methylamino]benzoic acid
CID 114131828
2-chloro-4-(pyridin-4-ylmethylamino)benzoic acid
CID 17058958
2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 115455535
(3-phenylanilino)methanesulfinate
CID 174442232
2-chloro-4-[2-(4-hydroxyphenyl)ethylamino]benzoic acid
CID 62945453
4-[[3-chloro-4-(diethylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672558

Frequently Asked Questions

What is the IUPAC name of [4-(2-carboxy-3-cyclopropyl-3-oxopropanoyl)-3-chloroanilino]methanesulfinate?
The IUPAC name of [4-(2-carboxy-3-cyclopropyl-3-oxopropanoyl)-3-chloroanilino]methanesulfinate (CID 174339079) is [4-(2-carboxy-3-cyclopropyl-3-oxopropanoyl)-3-chloroanilino]methanesulfinate.
What is the SMILES notation for [4-(2-carboxy-3-cyclopropyl-3-oxopropanoyl)-3-chloroanilino]methanesulfinate?
The canonical SMILES for [4-(2-carboxy-3-cyclopropyl-3-oxopropanoyl)-3-chloroanilino]methanesulfinate is O=C(O)C(C(=O)c1ccc(NCS(=O)[O-])cc1Cl)C(=O)C1CC1.
What is the InChIKey of [4-(2-carboxy-3-cyclopropyl-3-oxopropanoyl)-3-chloroanilino]methanesulfinate?
The InChIKey is SBRSJYUKUSXLQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14ClNO6S/c15-10-5-8(16-6-23(21)22)3-4-9(10)13(18)11(14(19)20)12(17)7-1-2-7/h3-5,7,11,16H,1-2,6H2,(H,19,20)(H,21,22)/p-1.
What are the key properties of [4-(2-carboxy-3-cyclopropyl-3-oxopropanoyl)-3-chloroanilino]methanesulfinate?
[4-(2-carboxy-3-cyclopropyl-3-oxopropanoyl)-3-chloroanilino]methanesulfinate has a molecular weight of 358.78 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-carboxy-3-cyclopropyl-3-oxopropanoyl)-3-chloroanilino]methanesulfinate is sourced from PubChem (CID 174339079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).