2-(2-chlorophenyl)acetic acid;sulfuric acid

C8H9ClO6S — CID 158269272

IUPAC2-(2-chlorophenyl)acetic acid;sulfuric acid
SMILESO=C(O)Cc1ccccc1Cl.O=S(=O)(O)O
InChIInChI=1S/C8H7ClO2.H2O4S/c9-7-4-2-1-3-6(7)5-8(10)11;1-5(2,3)4/h1-4H,5H2,(H,10,11);(H2,1,2,3,4)
InChIKeyGIVCYPXRMKOFQR-UHFFFAOYSA-N
MW268.67 g/mol
LogP1.31
Rot. Bonds2

About 2-(2-chlorophenyl)acetic acid;sulfuric acid

2-(2-chlorophenyl)acetic acid;sulfuric acid (PubChem CID 158269272) has the molecular formula C8H9ClO6S and a molecular weight of 268.67 g/mol. Its IUPAC name is 2-(2-chlorophenyl)acetic acid;sulfuric acid.

Molecular Properties

Compound Name2-(2-chlorophenyl)acetic acid;sulfuric acid
PubChem CID158269272
Molecular FormulaC8H9ClO6S
Molecular Weight268.67 g/mol
Exact Mass267.98
IUPAC Name2-(2-chlorophenyl)acetic acid;sulfuric acid
SMILESO=C(O)Cc1ccccc1Cl.O=S(=O)(O)O
InChIInChI=1S/C8H7ClO2.H2O4S/c9-7-4-2-1-3-6(7)5-8(10)11;1-5(2,3)4/h1-4H,5H2,(H,10,11);(H2,1,2,3,4)
InChIKeyGIVCYPXRMKOFQR-UHFFFAOYSA-N
XLogP1.31
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.67
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;2-(2-chlorophenyl)acetic acid;hydride
CID 174699179
5-(2-chlorophenyl)-4-oxopentanoic acid
CID 66338254
3-[(2-chlorophenyl)methyl]but-3-enoic acid
CID 117268936
2-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]phenyl]acetic acid
CID 115462653
CID 172781001
CID 172781001
CID 172781038
CID 172781038
2-[3-(benzenesulfonyl)-2-chlorophenyl]acetic acid
CID 68880717
2-(2-chlorophenyl)-N,N-diphenylacetamide
CID 54344934
S-phenyl 2-(2-chlorophenyl)ethanethioate
CID 135084649
16-(2-chlorophenyl)hexadecanoic acid
CID 174356057
(Z)-5-(2-chlorophenyl)pent-3-enoic acid
CID 117267940
3-(2-chlorophenyl)-1,1,1-trifluoropropan-2-one
CID 2781549

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)acetic acid;sulfuric acid?
The IUPAC name of 2-(2-chlorophenyl)acetic acid;sulfuric acid (CID 158269272) is 2-(2-chlorophenyl)acetic acid;sulfuric acid.
What is the SMILES notation for 2-(2-chlorophenyl)acetic acid;sulfuric acid?
The canonical SMILES for 2-(2-chlorophenyl)acetic acid;sulfuric acid is O=C(O)Cc1ccccc1Cl.O=S(=O)(O)O.
What is the InChIKey of 2-(2-chlorophenyl)acetic acid;sulfuric acid?
The InChIKey is GIVCYPXRMKOFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO2.H2O4S/c9-7-4-2-1-3-6(7)5-8(10)11;1-5(2,3)4/h1-4H,5H2,(H,10,11);(H2,1,2,3,4).
What are the key properties of 2-(2-chlorophenyl)acetic acid;sulfuric acid?
2-(2-chlorophenyl)acetic acid;sulfuric acid has a molecular weight of 268.67 g/mol, XLogP of 1.31, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)acetic acid;sulfuric acid is sourced from PubChem (CID 158269272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).