2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid

C9H11NO3S — CID 125454343

IUPAC2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid
SMILESCS(C)(=O)=Nc1ccccc1C(=O)O
InChIInChI=1S/C9H11NO3S/c1-14(2,13)10-8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12)
InChIKeyRLVZRQZUAYCBKF-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.74
Rot. Bonds2

About 2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid

2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid (PubChem CID 125454343) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid.

Molecular Properties

Compound Name2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid
PubChem CID125454343
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid
SMILESCS(C)(=O)=Nc1ccccc1C(=O)O
InChIInChI=1S/C9H11NO3S/c1-14(2,13)10-8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12)
InChIKeyRLVZRQZUAYCBKF-UHFFFAOYSA-N
XLogP1.74
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorophenyl]ethanone
CID 170428458
dilithium;hydride;phthalic acid
CID 173011412
2-(sulfonylamino)benzoic acid
CID 19737501
methyl 2-[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]acetate
CID 166663337
2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzenesulfonyl fluoride
CID 165459973
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
CID 174469049
CID 174469049
2-(2-methyl-1-methylsulfonylpropan-2-yl)benzoic acid
CID 115047804
5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorobenzoic acid
CID 125454996
sodium;hydrogen sulfate;phthalic acid
CID 161196776

Frequently Asked Questions

What is the IUPAC name of 2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid?
The IUPAC name of 2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid (CID 125454343) is 2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid.
What is the SMILES notation for 2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid?
The canonical SMILES for 2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid is CS(C)(=O)=Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid?
The InChIKey is RLVZRQZUAYCBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-14(2,13)10-8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12).
What are the key properties of 2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid?
2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid has a molecular weight of 213.26 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid is sourced from PubChem (CID 125454343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).